ethyl 2-[[(2R)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]acetate

C14H24N2O4 — CID 102144318

IUPACethyl 2-[[(2R)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]acetate
SMILESC=C(C)C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)OCC
InChIInChI=1S/C14H24N2O4/c1-6-20-12(17)8-15-14(19)11(7-9(2)3)16-13(18)10(4)5/h9,11H,4,6-8H2,1-3,5H3,(H,15,19)(H,16,18)/t11-/m1/s1
InChIKeyRSHLACUMHHNONU-LLVKDONJSA-N
MW284.36 g/mol
LogP0.77
Rot. Bonds8

About ethyl 2-[[(2R)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]acetate

ethyl 2-[[(2R)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]acetate (PubChem CID 102144318) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is ethyl 2-[[(2R)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]acetate
PubChem CID102144318
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Nameethyl 2-[[(2R)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]acetate
SMILESC=C(C)C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)OCC
InChIInChI=1S/C14H24N2O4/c1-6-20-12(17)8-15-14(19)11(7-9(2)3)16-13(18)10(4)5/h9,11H,4,6-8H2,1-3,5H3,(H,15,19)(H,16,18)/t11-/m1/s1
InChIKeyRSHLACUMHHNONU-LLVKDONJSA-N
XLogP0.77
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(2S)-2-[2-(bromomethyl)prop-2-enoylamino]-4-methylpentanoyl]amino]acetate
CID 70691488
methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate
CID 44298704
Methyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate
CID 16007385
H-Leu-Gly-Oet
CID 11390304
ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate
CID 14082837
(2S)-2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate
CID 164671308
methyl (2S)-2-[[(2S,3S)-2-[[2-(allylamino)acetyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoate
CID 468797
ethyl 2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetate
CID 44332724
N-methacryloyl-glycylleucine
CID 53992817
ethyl (2S)-2-[[(2S)-2-acetamido-2,4-dimethylpent-4-enoyl]amino]-3-methylbutanoate
CID 102211115
Acetyl-d-alloisoleucyl-glycine ethyl ester
CID 129661171
Acetyl-l-isoleucyl-glycine ethyl ester
CID 129662085

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2R)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]acetate (CID 102144318) is ethyl 2-[[(2R)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2R)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2R)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]acetate is C=C(C)C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)OCC.
What is the InChIKey of ethyl 2-[[(2R)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]acetate?
The InChIKey is RSHLACUMHHNONU-LLVKDONJSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-6-20-12(17)8-15-14(19)11(7-9(2)3)16-13(18)10(4)5/h9,11H,4,6-8H2,1-3,5H3,(H,15,19)(H,16,18)/t11-/m1/s1.
What are the key properties of ethyl 2-[[(2R)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]acetate?
ethyl 2-[[(2R)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]acetate has a molecular weight of 284.36 g/mol, XLogP of 0.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]acetate is sourced from PubChem (CID 102144318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).